Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA.
J Chem Phys. 2011 Feb 28;134(8):081101. doi: 10.1063/1.3559676.
Computer simulations are used to test whether a recently introduced generalization of Rosenfeld's excess-entropy scaling method for estimating transport coefficients in systems obeying molecular dynamics can be extended to predict long-time diffusivities in fluids of particles undergoing Brownian dynamics in the absence of interparticle hydrodynamic forces. Model fluids with inverse-power-law, Gaussian-core, and Hertzian pair interactions are considered. Within the generalized Rosenfeld scaling method, long-time diffusivities of ultrasoft Gaussian-core and Hertzian particle fluids, which display anomalous trends with increasing density, are predicted (to within 20%) based on knowledge of interparticle interactions, excess entropy, and scaling behavior of simpler inverse-power-law fluids.
计算机模拟被用于测试罗森菲尔德最近提出的广义过剩熵标度方法是否可以扩展到预测无粒子间流体动力学力的布朗动力学粒子的流体中的长时间扩散系数。考虑了具有幂律倒数、高斯核和赫兹对相互作用的模型流体。在广义罗森菲尔德标度方法中，基于对粒子间相互作用、过剩熵和更简单的幂律倒数流体的标度行为的了解，预测了具有异常密度趋势的超软高斯核和赫兹粒子流体的长时间扩散系数（误差在 20%以内）。
